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10.1007/s10822-020-00341-x http://scihub22266oqcxt.onion/10.1007/s10822-020-00341-x 32918236!7486166!32918236     free     free     free Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Comput+Aided+Mol+Des 2020 ; 34 (12): 1219-1228 Nephropedia Template TP {{tp|p=32918236|t=2020. An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets |pdf=|usr=}}{{32918236}} gab.com Text An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets JO: J Comput Aided Mol Des http://www.kidney.de/pget.php?&tw=1&pmid=32918236 #FOAvip SARS-CoV-2 recently jumped species and rapidly spread via human-to-human transmission to cause a global outbreak of COVID-19. The lack of effective vaccine combined with the severity of the disease necessitates attempts to develop small molecule drugs to combat the virus. COVID19_GIST_HSA is a freely available online repository to provide solvation thermodynamic maps of COVID-19-related protein small molecule drug targets. Grid inhomogeneous solvation theory maps were generated using AmberTools cpptraj-GIST, 3D reference interaction site model maps were created with AmberTools rism3d.snglpnt and hydration site analysis maps were created using SSTMap code. The resultant data can be applied to drug design efforts: scoring solvent displacement for docking, rational lead modification, prioritization of ligand- and protein- based pharmacophore elements, and creation of water-based pharmacophores. Herein, we demonstrate the use of the solvation thermodynamic mapping data. It is hoped that this freely provided data will aid in small molecule drug discovery efforts to defeat SARS-CoV-2. Twit Text FOAVip An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets ????J Comput Aided Mol Des http://www.kidney.de/pget.php?&tw=1&pmid=32918236 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32918236 #FOAvip English Wikipedia <ref>{{Cite pmid|32918236}}</ref> An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets #MMPMID32918236 Olson B; Cruz A; Chen L; Ghattas M; Ji Y; Huang K; Ayoub S Jr; Luchko T; McKay DJ; Kurtzman T J Comput Aided Mol Des 2020[Dec]; 34 (12): 1219-1228 PMID32918236show ga SARS-CoV-2 recently jumped species and rapidly spread via human-to-human transmission to cause a global outbreak of COVID-19. The lack of effective vaccine combined with the severity of the disease necessitates attempts to develop small molecule drugs to combat the virus. COVID19_GIST_HSA is a freely available online repository to provide solvation thermodynamic maps of COVID-19-related protein small molecule drug targets. Grid inhomogeneous solvation theory maps were generated using AmberTools cpptraj-GIST, 3D reference interaction site model maps were created with AmberTools rism3d.snglpnt and hydration site analysis maps were created using SSTMap code. The resultant data can be applied to drug design efforts: scoring solvent displacement for docking, rational lead modification, prioritization of ligand- and protein- based pharmacophore elements, and creation of water-based pharmacophores. Herein, we demonstrate the use of the solvation thermodynamic mapping data. It is hoped that this freely provided data will aid in small molecule drug discovery efforts to defeat SARS-CoV-2. |*Drug Design[MESH] |*Drug Evaluation, Preclinical[MESH] |*Models, Chemical[MESH] |*Molecular Dynamics Simulation[MESH] |*Molecular Targeted Therapy[MESH] |*Pandemics[MESH] |*Thermodynamics[MESH] |Antiviral Agents/chemistry/*pharmacology[MESH] |Betacoronavirus/chemistry/*drug effects[MESH] |Binding Sites[MESH] |COVID-19[MESH] |COVID-19 Drug Treatment[MESH] |Catalytic Domain[MESH] |Coronavirus Infections/*drug therapy[MESH] |Humans[MESH] |Ligands[MESH] |Models, Molecular[MESH] |Pneumonia, Viral/*drug therapy[MESH] |Protein Conformation[MESH] |SARS-CoV-2[MESH] |Small Molecule Libraries[MESH] |Structure-Activity Relationship[MESH] |Viral Nonstructural Proteins/chemistry/*drug effects[MESH]An online repository of solvation thermodynamic and structural maps of(epmc).pdf DeepDyve Pubget Overpricing